Functional Genomics.

Molecular Modelling And Dynamics

A computer simulation technique called molecular dynamics (MD) examines the actual motions of atoms and molecules. A glimpse of the dynamic "evolution" of the system is provided by allowing the atoms and molecules to interact for a set amount of time. The most widely used method involves numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are frequently calculated using interatomic potentials or molecular mechanics force fields. This method determines the trajectories of atoms and molecules. Chemical physics, materials science, and biophysics are the main fields in which the approach is used.Macromolecular structure-to-function interactions may now be efficiently understood using a sophisticated technology called molecular dynamics simulations. Biologically relevant simulation times are present.